GENERAL INFO

Title: /116 116_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476530
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H27BP
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1562.41750119 Eh

Spin

S^2

S**2 before annihilation = 0.7889

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6135 -4.2406 1.1638 4.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4834 -190.1391 -187.8234 -0.5086 2.5068 -0.0909

JOB |

Energies

Energy Value Units
SCF Done: -1562.41750119 Eh
Zero-point correction 0.491775 Eh
Thermal correction to Energy 0.520595 Eh
Thermal correction to Enthalpy 0.521539 Eh
Thermal correction to Gibbs Free Energy 0.429007 Eh
Sum of electronic and zero-point Energies -1561.925726 Eh
Sum of electronic and thermal Energies -1561.896906 Eh
Sum of electronic and thermal Enthalpies -1561.895962 Eh
Sum of electronic and thermal Free Energies -1561.988494 Eh

Spin

S^2

S**2 before annihilation = 0.7889

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6135 -4.2406 1.1638 4.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4834 -190.1391 -187.8234 -0.5086 2.5068 -0.0909

JOB |

Energies

Energy Value Units
SCF Done: -1563.81545689 Eh

Energy Value Units
HF -1563.8154569 Eh

Spin

S^2

S**2 before annihilation = 0.7870

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6007 -4.0730 1.1322 4.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2621 -190.7546 -188.3245 -0.6178 2.5205 -0.2305

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